2-(2-chloro-4-nitrophenyl)acetonitrile

• ChemBase ID: 815787
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: C(C#N)c1c(cc(cc1)[N+](=O)[O-])Cl
• Canonical SMILES: N#CCc1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C8H5ClN2O2/c9-8-5-7(11(12)13)2-1-6(8)3-4-10/h1-2,5H,3H2
• InChIKey: WLCJERYAJOGPSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-nitrophenyl)acetonitrile
• IUPAC Traditional name: 2-(2-chloro-4-nitrophenyl)acetonitrile
• Synonyms: (2-CHLORO-4-NITROPHENYL)-ACETONITRILE

Database IDs

• CAS Number: 89277-99-6

CALCULATED PROPERTIES

• Acid pKa: 11.813114
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2129717
• LogD (pH = 7.4): 2.212955
• Log P: 2.212972
• Molar Refractivity: 47.4702 cm^3
• Polarizability: 17.688992 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%